4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one

C19H25F3N8O — CID 90165346

IUPAC4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one
SMILESCN(C)CCn1cc(C(F)(F)F)nc1C1CCN(c2ncnc3c2NC(=O)CN3)CC1
InChIInChI=1S/C19H25F3N8O/c1-28(2)7-8-30-10-13(19(20,21)22)26-17(30)12-3-5-29(6-4-12)18-15-16(24-11-25-18)23-9-14(31)27-15/h10-12H,3-9H2,1-2H3,(H,27,31)(H,23,24,25)
InChIKeyYXVJBTJNAVVZJF-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.00
Rot. Bonds5

About 4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one

4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one (PubChem CID 90165346) has the molecular formula C19H25F3N8O and a molecular weight of 438.46 g/mol. Its IUPAC name is 4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one.

Molecular Properties

Compound Name4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one
PubChem CID90165346
Molecular FormulaC19H25F3N8O
Molecular Weight438.46 g/mol
Exact Mass438.21
IUPAC Name4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one
SMILESCN(C)CCn1cc(C(F)(F)F)nc1C1CCN(c2ncnc3c2NC(=O)CN3)CC1
InChIInChI=1S/C19H25F3N8O/c1-28(2)7-8-30-10-13(19(20,21)22)26-17(30)12-3-5-29(6-4-12)18-15-16(24-11-25-18)23-9-14(31)27-15/h10-12H,3-9H2,1-2H3,(H,27,31)(H,23,24,25)
InChIKeyYXVJBTJNAVVZJF-UHFFFAOYSA-N
XLogP2.00
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The IUPAC name of 4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one (CID 90165346) is 4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one.
What is the SMILES notation for 4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The canonical SMILES for 4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one is CN(C)CCn1cc(C(F)(F)F)nc1C1CCN(c2ncnc3c2NC(=O)CN3)CC1.
What is the InChIKey of 4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
The InChIKey is YXVJBTJNAVVZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N8O/c1-28(2)7-8-30-10-13(19(20,21)22)26-17(30)12-3-5-29(6-4-12)18-15-16(24-11-25-18)23-9-14(31)27-15/h10-12H,3-9H2,1-2H3,(H,27,31)(H,23,24,25).
What are the key properties of 4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one?
4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one has a molecular weight of 438.46 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[2-(dimethylamino)ethyl]-4-(trifluoromethyl)imidazol-2-yl]piperidin-1-yl]-7,8-dihydro-5H-pteridin-6-one is sourced from PubChem (CID 90165346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).